5-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)-2-methoxybenzaldehyde

C25H20O4 — CID 6540217

IUPAC5-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)-2-methoxybenzaldehyde
SMILESCOc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1C=O
InChIInChI=1S/C25H20O4/c1-15-11-22-25(20(13-23(27)29-22)17-7-5-4-6-8-17)16(2)24(15)18-9-10-21(28-3)19(12-18)14-26/h4-14H,1-3H3
InChIKeyOIIIWIZKDTUZAI-UHFFFAOYSA-N
MW384.43 g/mol
LogP5.56
Rot. Bonds4

About 5-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)-2-methoxybenzaldehyde

5-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)-2-methoxybenzaldehyde (PubChem CID 6540217) has the molecular formula C25H20O4 and a molecular weight of 384.43 g/mol. Its IUPAC name is 5-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)-2-methoxybenzaldehyde.

Molecular Properties

Compound Name5-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)-2-methoxybenzaldehyde
PubChem CID6540217
Molecular FormulaC25H20O4
Molecular Weight384.43 g/mol
Exact Mass384.14
IUPAC Name5-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)-2-methoxybenzaldehyde
SMILESCOc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1C=O
InChIInChI=1S/C25H20O4/c1-15-11-22-25(20(13-23(27)29-22)17-7-5-4-6-8-17)16(2)24(15)18-9-10-21(28-3)19(12-18)14-26/h4-14H,1-3H3
InChIKeyOIIIWIZKDTUZAI-UHFFFAOYSA-N
XLogP5.56
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.43
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)-2-methoxybenzaldehyde?
The IUPAC name of 5-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)-2-methoxybenzaldehyde (CID 6540217) is 5-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)-2-methoxybenzaldehyde.
What is the SMILES notation for 5-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)-2-methoxybenzaldehyde?
The canonical SMILES for 5-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)-2-methoxybenzaldehyde is COc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1C=O.
What is the InChIKey of 5-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)-2-methoxybenzaldehyde?
The InChIKey is OIIIWIZKDTUZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O4/c1-15-11-22-25(20(13-23(27)29-22)17-7-5-4-6-8-17)16(2)24(15)18-9-10-21(28-3)19(12-18)14-26/h4-14H,1-3H3.
What are the key properties of 5-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)-2-methoxybenzaldehyde?
5-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)-2-methoxybenzaldehyde has a molecular weight of 384.43 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)-2-methoxybenzaldehyde is sourced from PubChem (CID 6540217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).